N-[[3,5-difluoro-4-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]methyl]propan-1-amine

C14H17F2N3O2 — CID 79882758

IUPACN-[[3,5-difluoro-4-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(F)c(OCc2nonc2C)c(F)c1
InChIInChI=1S/C14H17F2N3O2/c1-3-4-17-7-10-5-11(15)14(12(16)6-10)20-8-13-9(2)18-21-19-13/h5-6,17H,3-4,7-8H2,1-2H3
InChIKeyLYQYDYKGLFXIEL-UHFFFAOYSA-N
MW297.31 g/mol
LogP2.73
Rot. Bonds7

About N-[[3,5-difluoro-4-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]methyl]propan-1-amine

N-[[3,5-difluoro-4-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]methyl]propan-1-amine (PubChem CID 79882758) has the molecular formula C14H17F2N3O2 and a molecular weight of 297.31 g/mol. Its IUPAC name is N-[[3,5-difluoro-4-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3,5-difluoro-4-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]methyl]propan-1-amine
PubChem CID79882758
Molecular FormulaC14H17F2N3O2
Molecular Weight297.31 g/mol
Exact Mass297.13
IUPAC NameN-[[3,5-difluoro-4-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(F)c(OCc2nonc2C)c(F)c1
InChIInChI=1S/C14H17F2N3O2/c1-3-4-17-7-10-5-11(15)14(12(16)6-10)20-8-13-9(2)18-21-19-13/h5-6,17H,3-4,7-8H2,1-2H3
InChIKeyLYQYDYKGLFXIEL-UHFFFAOYSA-N
XLogP2.73
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[3,5-difluoro-4-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[3,5-difluoro-4-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]methyl]propan-1-amine (CID 79882758) is N-[[3,5-difluoro-4-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3,5-difluoro-4-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[3,5-difluoro-4-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]methyl]propan-1-amine is CCCNCc1cc(F)c(OCc2nonc2C)c(F)c1.
What is the InChIKey of N-[[3,5-difluoro-4-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]methyl]propan-1-amine?
The InChIKey is LYQYDYKGLFXIEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2N3O2/c1-3-4-17-7-10-5-11(15)14(12(16)6-10)20-8-13-9(2)18-21-19-13/h5-6,17H,3-4,7-8H2,1-2H3.
What are the key properties of N-[[3,5-difluoro-4-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]methyl]propan-1-amine?
N-[[3,5-difluoro-4-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]methyl]propan-1-amine has a molecular weight of 297.31 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-difluoro-4-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]methyl]propan-1-amine is sourced from PubChem (CID 79882758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).